Quantum-mechanical calculations of photo-electron circular-dichroism (PECD)
Overview | Quick Start | Documentation
PECD is currently being developed and maintained by theory team of the Controlled Molecule Imaging group (https://www.controlled-molecule-imaging.org/), Center for Free-Electron Laser Science at Deutsches Elektronen-Synchrotron. This readme file is under construction with updates coming really soon.
Quick start
To run the code type python3 slurm_grid_run.py. Choose jobtype = "local" or "maxwell" for a local execution or a job on SLURM engine, respectively. Provide name for the input file in slurm_grid_run.py.
Input file is given in xxx_input.py, where xxx is molecule name, e.g. n2, d2s, etc. Initially choose params['mode'] = 'propagate_grid' in input file to run TDSE propagation. Next re-run with params['mode'] = 'analyze_grid' to analyse the created wavepackets. Finally run ANALYZE_MPAD.py to calculate PECD and other quantities.